Basic information
- CAS
72236-76-1- Standard SMILES
CCC(c1cc2ccccc2o1)C(C)(C)C(=O)O- InChIKey
DKKKSMSZSDVSSS-UHFFFAOYSA-N- Molecular formula
- C15H18O3
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.12559443
Overview
structure
Names & identifiers
- Preferred name
- 3-(2-Benzofuranyl)-2,2-dimethyl-3-ethylpropionic acid
- IUPAC
- 3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid
- English name
- α,α-Dimethyl-β-ethyl-2-benzofuranpropionic acid
- Molecular formula
- C15H18O3
- Molecular weight
- 246.30162
Names & synonyms
3-(2-Benzofuranyl)-2,2-dimethyl-3-ethylpropionic acidRefChem:9109153-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid72236-76-1VRS92F4K5X2-BENZOFURANPROPANOIC ACID, alpha,alpha-DIMETHYL-beta-ETHYL-BRN 4457212UNII-VRS92F4K5Xalpha,alpha-Dimethyl-beta-ethyl-2-benzofuranpropanoic acidDTXSID40992970Q27291992beta-ethyl-alpha,alpha-dimethyl-2-benzofuranpropanoic acid
Show more names
α,α-Dimethyl-β-ethyl-2-benzofuranpropionic acid
.BETA.-ETHYL-.ALPHA.,.ALPHA.-DIMETHYL-2-BENZOFURANPROPANOIC ACID2-BENZOFURANPROPANOIC ACID, .BETA.-ETHYL-.ALPHA.,.ALPHA.-DIMETHYL-
Database identifiers
- CAS
72236-76-1- PubChem CID
- 51560
- DTXSID
DTXSID40992970- UNII
- VRS92F4K5X
- Nikkaji
- J76.300D
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- FDA UNII
- 92 F4K5X · VRS92F4K5X
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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